4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one

C24H30N4O2 — CID 139526835

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCc1ccc(CN2CC3(CC3)N(CC(O)CN3CCc4ccccc4C3)C2=O)cn1
InChIInChI=1S/C24H30N4O2/c1-18-6-7-19(12-25-18)13-27-17-24(9-10-24)28(23(27)30)16-22(29)15-26-11-8-20-4-2-3-5-21(20)14-26/h2-7,12,22,29H,8-11,13-17H2,1H3
InChIKeyCABJCHJFCRCKHC-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 139526835) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID139526835
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCc1ccc(CN2CC3(CC3)N(CC(O)CN3CCc4ccccc4C3)C2=O)cn1
InChIInChI=1S/C24H30N4O2/c1-18-6-7-19(12-25-18)13-27-17-24(9-10-24)28(23(27)30)16-22(29)15-26-11-8-20-4-2-3-5-21(20)14-26/h2-7,12,22,29H,8-11,13-17H2,1H3
InChIKeyCABJCHJFCRCKHC-UHFFFAOYSA-N
XLogP2.58
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one with MolForge

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Related Compounds

US11365205, Example 98
CID 139512959
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139519909
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 77
CID 139527166
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 76684726
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 76684825
US11365205, Example 35
CID 139511258
1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
CID 139511544
US11365205, Example 35a
CID 139511625
1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139513000
1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139513008

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one (CID 139526835) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one is Cc1ccc(CN2CC3(CC3)N(CC(O)CN3CCc4ccccc4C3)C2=O)cn1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is CABJCHJFCRCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18-6-7-19(12-25-18)13-27-17-24(9-10-24)28(23(27)30)16-22(29)15-26-11-8-20-4-2-3-5-21(20)14-26/h2-7,12,22,29H,8-11,13-17H2,1H3.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 406.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(6-methyl-3-pyridinyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 139526835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).